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parallelise outer for loop using combinable value #1828

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parallelise outer for loop using combinable value #1828

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28 changes: 21 additions & 7 deletions src/modules/siteRDF/process.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,8 @@
#include "math/sampledDouble.h"
#include "module/context.h"
#include "modules/siteRDF/siteRDF.h"
#include "templates/algorithms.h"
#include "templates/combinable.h"

// Run main processing
Module::ExecutionResult SiteRDFModule::process(ModuleContext &moduleContext)
Expand All @@ -30,20 +32,32 @@ Module::ExecutionResult SiteRDFModule::process(ModuleContext &moduleContext)
SiteSelector b(targetConfiguration_, b_);

// Calculate rAB
auto [histAB, status] = processingData.realiseIf<Histogram1D>("Histo-AB", name(), GenericItem::InRestartFileFlag);
if (status == GenericItem::ItemStatus::Created)
histAB.initialise(distanceRange_.x, distanceRange_.y, distanceRange_.z);
histAB.zeroBins();
auto combinableHistograms = dissolve::CombinableValue<Histogram1D>(
[&]()
{
auto [histAB, status] = processingData.realiseIf<Histogram1D>("Histo-AB", name(), GenericItem::InRestartFileFlag);
if (status == GenericItem::ItemStatus::Created)
histAB.initialise(distanceRange_.x, distanceRange_.y, distanceRange_.z);
histAB.zeroBins();

for (const auto &[siteA, indexA] : a.sites())
{
return histAB;
});

auto unaryOp = [&](const auto &siteData) {
auto siteA = std::get<0>(siteData);
auto indexA = std::get<1>(siteData);

auto &histAB = combinableHistograms.local();
for (const auto &[siteB, indexB] : b.sites())
{
if (excludeSameMolecule_ && (siteB->molecule() == siteA->molecule()))
continue;
histAB.bin(targetConfiguration_->box()->minimumDistance(siteA->origin(), siteB->origin()));
}
}
};

dissolve::for_each(ParallelPolicies::par, a.sites().begin(), a.sites().end(), unaryOp);
auto histAB = combinableHistograms.finalize();

// Accumulate histogram
histAB.accumulate();
Expand Down